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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

CID/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3070 10 A' 3060  
2 A' 3020 -40 A' 3060  
3 A' 3006 -9 A' 3015  
4 A' 2993 -5 A' 2998  
5 A' 2984 -14 A' 2998  
6 A' 2974 36 A' 2938  
7 A' 2899 -20 A' 2919  
8 A' 1668 12 A' 1656  
9 A' 1611 9 A' 1602  
10 A' 1500 55 A' 1445  
11 A' 1456 21 A' 1435  
12 A' 1417 26 A' 1391  
13 A' 1391 34 A' 1357  
14 A' 1319 19 A' 1300  
15 A' 1279 25 A' 1254  
16 A' 1156 -13 A' 1169  
17 A' 1054 29 A' 1025  
18 A' 920 -44 A' 964  
19 A' 838 -2 A' 840  
20 A' 604 -23 A' 627  
21 A' 386 -16 A' 402  
22 A' 222 78 A' 144  
23 A" 2940 -35 A" 2975  
24 A" 1495 24 A" 1471  
25 A" 1071 62 A" 1009  
26 A" 1002 5 A" 997  
27 A" 971 50 A" 921  
28 A" 936 30 A" 906  
29 A" 777 4 A" 773  
30 A" 614 -13 A" 627  
31 A" 343 -113 A" 456  
32 A" 109 -62 A" 171  
33 A" 92        
The calculated vibrational frequencies were scaled by 0.9305

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.